return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for M06-2X/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.408    
C60 Buckminsterfullerene 63.138 79.000 -15.862
C24H12 Coronene 35.511 42.499 -6.988
C16H10 Pyrene 22.800 29.720 -6.920
SiH3Cl chlorosilane 4.268 9.113 -4.845
ClF3 Chlorine trifluoride 2.716 7.483 -4.768
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.440 17.886 -4.446
BBr3 Boron tribromide 7.017 11.351 -4.334
C10H8 naphthalene 13.223 17.400 -4.176
ClF3 Chlorine trifluoride 3.338 7.483 -4.146
CSe2 Carbon diselenide 7.213 11.269 -4.056
(CH3)3CC(CH3)3 tetramethylbutane 11.622 15.610 -3.988
CH2Br2 dibromomethane 4.716 8.680 -3.964
PBr3 Phosphorus tribromide 10.458 14.380 -3.922
C10H22 Decane 15.206 19.100 -3.893
GeCl4 Germanium Tetrachloride 8.769 12.490 -3.721
C9H20 Nonane 13.671 17.370 -3.699
C6H5CHO benzaldehyde 9.243 12.800 -3.557
BCl3 Borane, trichloro- 5.194 8.700 -3.505
Xe Xenon atom 0.502 4.005 -3.504
CCl3CHO trichloroacetaldehyde 7.038 10.500 -3.462
CH2CHCHCH2 1,3-Butadiene 5.444 8.881 -3.437
CH3CHBrCH3 i-propyl bromide 6.173 9.600 -3.427
C6H4Cl2 1,3-dichlorobenzene 10.340 13.729 -3.390
C6H15N triethylamine 10.028 13.380 -3.352
CCl4 Carbon tetrachloride 6.782 10.002 -3.221
Br2 Bromine diatomic 3.221 6.431 -3.210
Cl2CS Thiophosgene 6.430 9.573 -3.143
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.353 8.401 -3.047
CS2 Carbon disulfide 5.711 8.749 -3.038
AsCl3 Arsenous trichloride 8.365 11.370 -3.005
HCCCl Chloroacetylene 3.126 6.070 -2.944
CH3CH2CH2Br n-propyl bromide 6.197 9.070 -2.873
BrCN Cyanogen bromide 2.989 5.824 -2.835
CHCl3 Chloroform 5.307 8.129 -2.823
C6H12 hex-1-ene 8.835 11.650 -2.815
CH2Cl2 Methylene chloride 3.929 6.659 -2.730
CF3Br Bromotrifluoromethane 2.929 5.650 -2.721
C2H5Br Ethyl bromide 4.608 7.280 -2.672
C3H7OC3H7 di-n-propyl ether 9.559 12.219 -2.661
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.346 8.000 -2.654
C6H6 Benzene 7.306 9.959 -2.654
CH3Br methyl bromide 3.001 5.610 -2.609
C4H5N Pyrrole 5.377 7.940 -2.563
C5H10O 3-Pentanone 7.392 9.930 -2.537
C3H7OC3H7 di-n-propyl ether 9.685 12.219 -2.534
HBr hydrogen bromide 1.153 3.616 -2.462
H2Se Hydrogen selenide 2.319 4.770 -2.451
CF2Cl2 difluorodichloromethane 3.984 6.370 -2.386
C4H4O Furan 4.869 7.230 -2.361
CH3CH2CH2CN Butanenitrile 6.042 8.400 -2.358
CHCCH2CH3 1-Butyne 5.090 7.410 -2.320
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.180 6.499 -2.319
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.205 6.499 -2.295
C5H8O Cyclopentanone 6.971 9.250 -2.279
C3H4N2 1H-Imidazole 4.824 7.090 -2.265
SeF6 Selenium hexafluoride 3.065 5.320 -2.255
C4H10O Methyl propyl ether 6.606 8.860 -2.254
NH2CH2CH2CH3 1-Propanamine 5.460 7.700 -2.239
CH3SCH3 Dimethyl sulfide 5.313 7.550 -2.237
C4H2 Diacetylene 4.580 6.811 -2.230
P Phosphorus atom 1.417 3.630 -2.213
CH2ClCH2OH 2-Chloroethanol 4.680 6.880 -2.200
CH3CH2SH ethanethiol 5.193 7.380 -2.187
CH3CH2SH ethanethiol 5.203 7.380 -2.176
CH2CHCHO Acrolein 4.213 6.379 -2.167
C4H8O2 Ethyl acetate 6.488 8.620 -2.132
BeH2 beryllium dihydride 2.210 4.340 -2.131
C2H4S Thiirane 4.805 6.910 -2.105
Cl2 Chlorine diatomic 2.505 4.610 -2.105
CH3CH2COOH Propanoic Acid 4.860 6.960 -2.100
C3H7ONO Propyl nitrite 6.414 8.500 -2.086
CH2CHCH2CH3 1-Butene 5.751 7.830 -2.079
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.992 8.049 -2.058
CF3Cl Methane, chlorotrifluoro- 2.595 4.650 -2.055
C4H10O 1-Butanol 6.522 8.570 -2.047
CH2CHCHO Acrolein 4.367 6.379 -2.013
Si2H6 disilane 7.398 9.410 -2.012
AsH3 Arsine 3.463 5.468 -2.005
CH3CCH propyne 3.550 5.550 -2.000
CH3CH2CH2CH3 Butane 6.090 8.020 -1.930
C2H6O2S Dimethyl sulfone 6.476 8.401 -1.924
GeF4 Germanium tetrafluoride 2.133 4.050 -1.917
C3F6 hexafluoropropene 3.930 5.838 -1.908
CF3CHF2 pentafluoroethane 2.716 4.623 -1.908
OCS Carbonyl sulfide 3.204 5.090 -1.887
HCOOC2H5 Ethyl formate 4.998 6.880 -1.882
CH3SOCH3 Dimethyl sulfoxide 6.103 7.969 -1.867
C3H6O3 1,3,5-Trioxane 5.189 7.020 -1.830
CH3CH2CHO Propanal 4.522 6.350 -1.828
CH2CHCH3 Propene 4.239 5.990 -1.751
CH2CO Ketene 2.659 4.400 -1.740
CH3COCH3 Acetone 4.547 6.270 -1.723
C2H5CN ethyl cyanide 4.518 6.240 -1.722
CH3Cl Methyl chloride 2.696 4.416 -1.720
H2S Hydrogen sulfide 1.918 3.631 -1.713
C2N2 Cyanogen 3.319 5.015 -1.696
C3H7OH 1-Propanol 5.013 6.670 -1.657
CH2CCH2 allene 4.054 5.690 -1.636
CHONH2 formamide 2.458 4.080 -1.622
CHONH2 formamide 2.458 4.080 -1.622
C2H2 Acetylene 1.870 3.487 -1.617
CH3OCH3 Dimethyl ether 3.570 5.160 -1.590
C3H6 Cyclopropane 4.062 5.640 -1.578
HCl Hydrogen chloride 0.942 2.515 -1.573
N2H4 Hydrazine 1.890 3.460 -1.570
CH3SH Methanethiol 3.636 5.186 -1.551
CH3CH2OH Ethanol 3.579 5.112 -1.533
SiH4 Silane 3.245 4.777 -1.533
C2H4 Ethylene 2.662 4.188 -1.526
CH3NO2 Methane, nitro- 3.275 4.800 -1.524
SF6 Sulfur Hexafluoride 3.064 4.490 -1.426
O3 Ozone 1.697 3.079 -1.382
C2H4O Ethylene oxide 3.099 4.431 -1.332
CHF3 Methane, trifluoro- 1.475 2.801 -1.326
PF5 Phosphorus pentafluoride 2.327 3.650 -1.323
C3H8 Propane 4.604 5.921 -1.318
HCOOH Formic acid 2.018 3.319 -1.302
PH3 Phosphine 2.953 4.237 -1.284
NO2 Nitrogen dioxide 1.633 2.910 -1.278
F2SO Thionyl Fluoride 2.666 3.927 -1.261
HCOOH Formic acid 2.059 3.319 -1.260
CH3NH2 methyl amine 2.496 3.754 -1.258
GeH4 Germane 3.522 4.770 -1.248
CH3CN Acetonitrile 3.037 4.280 -1.243
N2O Nitrous oxide 1.756 2.998 -1.242
SO2 Sulfur dioxide 2.643 3.882 -1.240
B2H6 Diborane 3.905 5.115 -1.210
NF3 Nitrogen trifluoride 1.606 2.810 -1.203
CH2F2 Methane, difluoro- 1.567 2.761 -1.194
BF3 Borane, trifluoro- 1.250 2.420 -1.170
NH3 Ammonia 0.940 2.103 -1.163
CH3CHO Acetaldehyde 3.139 4.278 -1.139
C2H6 Ethane 3.099 4.226 -1.127
CH3OH Methyl alcohol 2.087 3.210 -1.123
H2CO Formaldehyde 1.651 2.770 -1.119
HCN Hydrogen cyanide 1.510 2.593 -1.083
C2H6 Ethane 3.152 4.226 -1.074
CO2 Carbon dioxide 1.518 2.507 -0.990
As4 Arsenic tetramer 16.386 17.293 -0.907
CH3F Methyl fluoride 1.641 2.540 -0.899
H2O Water 0.611 1.501 -0.890
SO3 Sulfur trioxide 3.418 4.297 -0.879
O2 Oxygen diatomic 0.727 1.562 -0.835
NO Nitric oxide 0.885 1.698 -0.814
CH4 Methane 1.686 2.448 -0.762
O2 Oxygen diatomic 0.804 1.562 -0.758
C10H8 Azulene 14.802 15.520 -0.718
CO Carbon monoxide 1.239 1.953 -0.714
N2 Nitrogen diatomic 1.027 1.710 -0.683
N2 Nitrogen diatomic 1.028 1.710 -0.682
F2 Fluorine diatomic 0.481 1.160 -0.679
CO Carbon monoxide 1.402 1.953 -0.551
HF Hydrogen fluoride 0.253 0.800 -0.547
K Potassium atom 50.904 43.400 7.504
CaO Calcium monoxide 20.854 2.841 18.013